Unlocking the Potential of Organic Photovoltaics: Integrating Molecular Dynamics Simulations and Microgravity Experiments for Optimised Film Morphology and Enhanced Solar Cell Performance

The need for sustainable energy solutions has promoted the development of organic photovoltaic (OPV) solar cells, which offer low-cost processing and power conversion efficiencies nearing 20%.

This project combines computational modelling with microgravity experiments to address the challenge of optimizing the active layer morphology for enhanced organic solar cell performance.A key aspect of this project is developing an atomistic modelling approach using molecular dynamics simulations, to predict the morphologies of donor-acceptor blends while replicating experimental conditions.

By applying microgravity conditions in preparations, the kinetics of phase separation are slowed down making it possible to study the early stage of the phase separation in more detail. The project will also explore the identification of alternative solvents to replace hazardous chlorinated compounds.

Through a combination of molecular dynamics simulations, Hansen solubility parameters, and experiments, we aim to identify greener solvent candidates.By integrating state-of-the-art computational techniques with the unique advantages of microgravity during parabolic flights and sounding rocket missions, we aim to advance the field of sustainable energy while contributing to Sweden´s leading role in energy systems and pharmaceuticals, where drying under concentration gradients is a critical process.